ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate

C28H28ClN3O2 — CID 89476006

IUPACethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C28H28ClN3O2/c1-2-34-28(33)22-9-13-30-24(17-22)18-32-14-10-19(11-15-32)26-25-8-7-23(29)16-21(25)6-5-20-4-3-12-31-27(20)26/h3-4,7-9,12-13,16-17H,2,5-6,10-11,14-15,18H2,1H3
InChIKeyDAJCOUCBIDQRSG-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.50
Rot. Bonds4

About ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 89476006) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID89476006
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Nameethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C28H28ClN3O2/c1-2-34-28(33)22-9-13-30-24(17-22)18-32-14-10-19(11-15-32)26-25-8-7-23(29)16-21(25)6-5-20-4-3-12-31-27(20)26/h3-4,7-9,12-13,16-17H,2,5-6,10-11,14-15,18H2,1H3
InChIKeyDAJCOUCBIDQRSG-UHFFFAOYSA-N
XLogP5.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

CID 89157201
CID 89157201
ethyl 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetate
CID 14554126
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl formate
CID 174750636
ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
CID 89476003
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
(4-methylpiperazin-1-yl)methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271718
methyl 6-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]hexanoate
CID 178031502
pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271657
ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate
CID 156733057
hexyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337330
13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 71723162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate (CID 89476006) is ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.
What is the InChIKey of ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is DAJCOUCBIDQRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-2-34-28(33)22-9-13-30-24(17-22)18-32-14-10-19(11-15-32)26-25-8-7-23(29)16-21(25)6-5-20-4-3-12-31-27(20)26/h3-4,7-9,12-13,16-17H,2,5-6,10-11,14-15,18H2,1H3.
What are the key properties of ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 474.00 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 89476006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).